The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure of solvated molecules, which can handle the polarization solute molecule induced by interaction with solvent, whereas solvent molecules ignored. Here, solvent-polarizable implemented to take into account molecules. It applied water in aqueous solution and p-nitroaniline s...

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum chemical charge and energy parameters were strongly correlated with the pKa variations in a set of substituted phenols. Here, we examine whether this approach can be extended to the pKas of a diverse set of more co...

OBJECTIVES To examine the association between submaximal cardiorespiratory fitness (sCRF) and all-cause mortality in a cardiac rehabilitation (CR) cohort. DESIGN Retrospective cohort study of participants entering CR between 26 May 1993 and 16 October 2006, followed up to 1 November 2013 (median 14 years, range 1.2-19.4 years). SETTING A community-based CR exercise programme in Leeds, West ...

the oxidation of n-pentanol by tetramethylammonium fluorochromate in acidic solution wasstudied using spectrophotometric technique. the reaction was arranged to be under pseudo firstorderconditions respect to the oxidant. a michaelis-menten type kinetic was observed respect tothe substrate. the reaction is catalyzed by hydrogen ions. dependences of the reaction rates ontemperature and different...

Various ab initio calculations using the density-functional (DFT), the second order Möller-Plesset perturbation (MP2) and self-consistent reaction field (SCRF) theories were performed on thirteen theoretically possible inositol stereoisomers. Gas phase calculations reveal that the myo- and neo-isomers of inositol (bearing one and two axial hydroxyl groups, respectively) are marginally more stab...

The 3-aza-Cope rearrangements of 3-azoniahexa-1,5-diene (1), 3-azoniahex-1-ene-5-yne (3), and 3-azahex-1-ene-5-yne (5) were investigated up to the coupled-cluster level, CCSD(T), by using a valence triple-zeta basis set. Activation barriers and geometrical parameters of the transition states are provided. Conformational studies were performed for all reactants and products of the reactions. Sol...